ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C21H19F3N6O3 — CID 123145402

IUPACethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@H](C)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H19F3N6O3/c1-4-33-19(31)14-9-25-29(11-14)20-27-16-10-26-30(17(16)18(28-20)32-3)12(2)13-5-7-15(8-6-13)21(22,23)24/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyOCYFWYXZNUUFNY-GFCCVEGCSA-N
MW460.42 g/mol
LogP3.83
Rot. Bonds6

About ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123145402) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123145402
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Nameethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@H](C)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H19F3N6O3/c1-4-33-19(31)14-9-25-29(11-14)20-27-16-10-26-30(17(16)18(28-20)32-3)12(2)13-5-7-15(8-6-13)21(22,23)24/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyOCYFWYXZNUUFNY-GFCCVEGCSA-N
XLogP3.83
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123145402) is ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3[C@H](C)c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is OCYFWYXZNUUFNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-4-33-19(31)14-9-25-29(11-14)20-27-16-10-26-30(17(16)18(28-20)32-3)12(2)13-5-7-15(8-6-13)21(22,23)24/h5-12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 460.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123145402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).